CID 162721

Alpha-butylstreptozotocin

Structural Information

Molecular Formula
C12H23N3O7
SMILES
CCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)N(C)N=O
InChI
InChI=1S/C12H23N3O7/c1-3-4-5-21-11-8(13-12(19)15(2)14-20)10(18)9(17)7(6-16)22-11/h7-11,16-18H,3-6H2,1-2H3,(H,13,19)/t7-,8-,9-,10-,11+/m1/s1
InChIKey
CRYSPCRGLHJZTE-ILAIQSSSSA-N
Compound name
3-[(2S,3R,4R,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1536 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16088 171.6
[M+Na]+ 344.14282 174.7
[M-H]- 320.14632 173.9
[M+NH4]+ 339.18742 183.0
[M+K]+ 360.11676 176.8
[M+H-H2O]+ 304.15086 163.9
[M+HCOO]- 366.15180 191.1
[M+CH3COO]- 380.16745 214.1
[M+Na-2H]- 342.12827 172.2
[M]+ 321.15305 173.6
[M]- 321.15415 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.